ePSman Overview

ePSman provides tools for setting up, running & packaging ePolyScat (ePS) jobs. For a general overview of the ecosystem, see the ePSdata intro page.

ePSman is designed for:

Client - host architecture, with the remote host machine running the jobs & storing most of the files.
- Fabric provides the framework for this.
- Jobs are setup and managed from the client machine, with some basic file management also implemented.
- The host machine runs ePS, as well as some other local tasks such as archive building.
To be run from a Jupyter Notebook, which provides an easy interface for interactive parts, and for keeping notes on progress & results.

Docs: https://epsman.readthedocs.io

Features

Manage electronic structure files
- Basics implemented for Gamess & Molden file handling, built on CCLIB, in ESjob class.
- To do:
  - Gamess setup & run using pyGamess, see the class demo “ePSman ESgamess class notes & demos: molecule and Gamess job handling class”.
  - Handling for multiple input files, e.g. bond-length scans. (See, e.g. http://jake/jupyter/user/paul/doc/tree/notebooks/epsman_tests/gamess-dev/ESgamess_tests_dev_290321.ipynb, and probably other places.)
Manage input files & directory structure.
Create ePS jobs (most recent example http://jake/jupyter/user/paul/doc/tree/ePS/OCS/epsman2021/OCS_ePS_ePSman_dev_HOMO_Jake_010621-v5-HOMOrun.ipynb ?)
- Molecule & batch job structure.
  - Output files stored in base/mol/batch, where base is the defined working directory (defaults to ~/ePS).
  - Supplementary output to base/mol/batch/output, where output is per file type (idy, wavefn etc).
- Multi-E job chuncking for large runs.
- Basic or wavefunction job creation.
- To do:
  - Machine-specific defaults via settings file (paritally implemented).
  - Better/automated symmetry handling (currently set manually).
  - More versatile job structure (?).
  - Checkpoint files.
  - Template notebooks.

TODO

Run ePS jobs. NEEDS FIXING.
Post-processing
- Batch processing of jobs via ePSproc + template notebooks.
- Package repo & upload to repository (Zenodo).
- Upload notebooks to web (ePSdata).

Versions

[2]:

import scooby
scooby.Report(additional=['epsman', 'fabric', 'cclib'])

[2]:

Tue Mar 01 12:21:30 2022 EST
OS	Linux	CPU(s)	64	Machine	x86_64
Architecture	64bit	Environment	Jupyter
Python 3.7.10 (default, Feb 26 2021, 18:47:35) [GCC 7.3.0]
epsman	0.0.1	fabric	2.6.0	cclib	1.7
numpy	1.19.2	scipy	1.6.1	IPython	7.21.0
matplotlib	3.3.4	scooby	0.5.6
Intel(R) Math Kernel Library Version 2020.0.2 Product Build 20200624 for Intel(R) 64 architecture applications

[3]:

# Check current Git commit for local ePSproc version
from pathlib import Path
import epsman as em

!git -C {Path(em.__file__).parent} branch
!git -C {Path(em.__file__).parent} log --format="%H" -n 1

  master
* restructure160221
73f10b5bdbf99e97212a639dd390217084ec0c09

[4]:

# Check current remote commits
!git ls-remote --heads git://github.com/phockett/epsman

21b4357a169baf9fa7887c68bd1cf8f92c59642c        refs/heads/master
b0eb344462e40b2c1c9fc33a453107b296443017        refs/heads/restructure160221

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